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Geometry for C3H6O2 (1,3-Dioxolane) 1A C2

1910171554
InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2 INChIKey=WNXJIVFYUVYPPR-UHFFFAOYSA-N

MP3=FULL/6-31+G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2085   1.2001 -0.1423 0.0000
C2 -0.2854 0.7065 -0.9466   -0.9736 -0.1719 0.7065
C3 0.2854 -0.7065 -0.9466   -0.9064 0.3948 -0.7065
O4 0.0000 1.1428 0.3752   0.3726 -0.0442 1.1428
O5 0.0000 -1.1428 0.3752   0.3726 -0.0442 -1.1428
H6 0.8939 0.0365 1.8345   1.9269 0.6717 0.0365
H7 -0.8939 -0.0365 1.8345   1.7165 -1.1036 -0.0365
H8 -1.3616 0.6979 -1.1380   -1.2904 -1.2182 0.6979
H9 1.3616 -0.6979 -1.1380   -0.9698 1.4861 -0.6979
H10 -0.2021 -1.3812 -1.6444   -1.6567 -0.0071 -1.3812
H11 0.2021 1.3812 -1.6444   -1.6092 0.3942 1.3812
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 2.2859 2.2859 1.4144 1.4144 1.0918 1.0918 2.8014 2.8014 3.1761 3.1761
C2 2.2859 1.5238 1.4210 2.2910 3.0942 2.9422 1.0932 2.1729 2.2028 1.0862
C3 2.2859 1.5238 2.2910 1.4210 2.9422 3.0942 2.1729 1.0932 1.0862 2.2028
O4 1.4144 1.4210 2.2910 2.2857 2.0377 2.0783 2.0838 2.7445 3.2389 2.0437
O5 1.4144 2.2910 1.4210 2.2857 2.0783 2.0377 2.7445 2.0838 2.0437 3.2389
H6 1.0918 3.0942 2.9422 2.0377 2.0783 1.7892 3.7895 3.0974 3.9132 3.7933
H7 1.0918 2.9422 3.0942 2.0783 2.0377 1.7892 3.0974 3.7895 3.7933 3.9132
H8 2.8014 1.0932 2.1729 2.0838 2.7445 3.7895 3.0974 3.0602 2.4339 1.7800
H9 2.8014 2.1729 1.0932 2.7445 2.0838 3.0974 3.7895 3.0602 1.7800 2.4339
H10 3.1761 2.2028 1.0862 3.2389 2.0437 3.9132 3.7933 2.4339 1.7800 2.7918
H11 3.1761 1.0862 2.2028 2.0437 3.2389 3.7933 3.9132 1.7800 2.4339 2.7918
Maximum atom distance is 3.9132Å between atoms H6 and H10.
picture of 1,3-Dioxolane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 107.453 C1 O5 C3 107.453
C2 C3 O5 102.095 C3 C2 O4 102.095
O4 C1 O5 107.805
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 111.193 C2 C3 H10 114.074
C3 C2 H8 111.193 C3 C2 H11 114.074
O4 C1 H6 108.105 O4 C1 H7 111.392
O4 C2 H8 111.286 O4 C2 H11 108.465
O5 C1 H6 111.392 O5 C1 H7 108.105
O5 C3 H9 111.286 O5 C3 H10 108.465
H6 C1 H7 110.042 H8 C2 H11 109.520
H9 C3 H10 109.520

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.